1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 384351
• 分子式: C19H25ClN6O
• 平均质量: 388.8944
• 单一同位素质量: 388.17783713
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C19H25ClN6O/c1-4-13-9-21-22-17(13)14-6-5-7-26(10-14)11-15-18(23-25(3)19(15)20)16-8-12(2)27-24-16/h8-9,14H,4-7,10-11H2,1-3H3,(H,21,22)
• InChIKey: YDNICIQPOAVDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-3-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.4248085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47897705
• LogD (pH = 7.4): 2.252165
• Log P: 3.061558
• 摩尔折射率: 119.2648 cm^3
• 极化性: 41.296665 Å^3
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.92
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 5